10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin

C25H27BrN4O — CID 45112367

IUPAC10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3ccc([nH]3)c(Br)c3nc(cc4ccc1[nH]4)C(C)(C)C3)C(C)(C)C2
InChIInChI=1S/C25H27BrN4O/c1-24(2)12-18-22(26)16-8-6-14(27-16)10-21-25(3,4)13-19(30-21)23(31-5)17-9-7-15(28-17)11-20(24)29-18/h6-11,27-28H,12-13H2,1-5H3/b14-10-,15-11-,20-11-,21-10-,22-16+,22-18+,23-17+,23-19+
InChIKeyPSJMAMOBYNEWSK-JXLWTGFNSA-N
MW479.42 g/mol
LogP6.13
Rot. Bonds1

About 10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin

10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin (PubChem CID 45112367) has the molecular formula C25H27BrN4O and a molecular weight of 479.42 g/mol. Its IUPAC name is 10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
PubChem CID45112367
Molecular FormulaC25H27BrN4O
Molecular Weight479.42 g/mol
Exact Mass478.14
IUPAC Name10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3ccc([nH]3)c(Br)c3nc(cc4ccc1[nH]4)C(C)(C)C3)C(C)(C)C2
InChIInChI=1S/C25H27BrN4O/c1-24(2)12-18-22(26)16-8-6-14(27-16)10-21-25(3,4)13-19(30-21)23(31-5)17-9-7-15(28-17)11-20(24)29-18/h6-11,27-28H,12-13H2,1-5H3/b14-10-,15-11-,20-11-,21-10-,22-16+,22-18+,23-17+,23-19+
InChIKeyPSJMAMOBYNEWSK-JXLWTGFNSA-N
XLogP6.13
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The IUPAC name of 10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin (CID 45112367) is 10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin.
What is the SMILES notation for 10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The canonical SMILES for 10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin is COc1c2nc(cc3ccc([nH]3)c(Br)c3nc(cc4ccc1[nH]4)C(C)(C)C3)C(C)(C)C2.
What is the InChIKey of 10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The InChIKey is PSJMAMOBYNEWSK-JXLWTGFNSA-N. The full InChI is InChI=1S/C25H27BrN4O/c1-24(2)12-18-22(26)16-8-6-14(27-16)10-21-25(3,4)13-19(30-21)23(31-5)17-9-7-15(28-17)11-20(24)29-18/h6-11,27-28H,12-13H2,1-5H3/b14-10-,15-11-,20-11-,21-10-,22-16+,22-18+,23-17+,23-19+.
What are the key properties of 10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin has a molecular weight of 479.42 g/mol, XLogP of 6.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-20-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin is sourced from PubChem (CID 45112367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).